1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C18H41IN4O — CID 111692531

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H40N4O.HI/c1-15(2)14-23-13-9-11-21-18(19-7)20-10-8-12-22(16(3)4)17(5)6;/h15-17H,8-14H2,1-7H3,(H2,19,20,21);1H
InChIKeyOOKSBJIPONZENH-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.34
Rot. Bonds12

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111692531) has the molecular formula C18H41IN4O and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111692531
Molecular FormulaC18H41IN4O
Molecular Weight456.46 g/mol
Exact Mass456.23
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H40N4O.HI/c1-15(2)14-23-13-9-11-21-18(19-7)20-10-8-12-22(16(3)4)17(5)6;/h15-17H,8-14H2,1-7H3,(H2,19,20,21);1H
InChIKeyOOKSBJIPONZENH-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-(3-cyclopentyloxypropyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692188
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111401212
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691909
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111692531) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is OOKSBJIPONZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4O.HI/c1-15(2)14-23-13-9-11-21-18(19-7)20-10-8-12-22(16(3)4)17(5)6;/h15-17H,8-14H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 456.46 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111692531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).